A theoretical investigation has been performed on the oxidative addition reaction pathway involved in the platinum-catalysed hydrosilylation of alkenes, analysing the oxidative addition of SiH4 to a platinum-diphosphine complex, Pt(PH3)2. Static and dynamic density functional calculations have been performed in order to investigate the reaction mechanism and dynamics of the oxidative addition reaction in the considered system. Our results indicate that the oxidative addition is both thermodynamically and kinetically favored and takes place via a reactant-like transition state leading directly to the more thermodynamically stable cis-[PtH(PH3)2-SiH3] square-planar product.
Oxidative addition of SiH4 to Pt(PH3)2: a dynamical density functional study
Giacomo Giorgi;Filippo De Angelis;Antonio Sgamellotti
2002
Abstract
A theoretical investigation has been performed on the oxidative addition reaction pathway involved in the platinum-catalysed hydrosilylation of alkenes, analysing the oxidative addition of SiH4 to a platinum-diphosphine complex, Pt(PH3)2. Static and dynamic density functional calculations have been performed in order to investigate the reaction mechanism and dynamics of the oxidative addition reaction in the considered system. Our results indicate that the oxidative addition is both thermodynamically and kinetically favored and takes place via a reactant-like transition state leading directly to the more thermodynamically stable cis-[PtH(PH3)2-SiH3] square-planar product.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
